Quantitative Structure-activity Relationship Models of Monomer Reactivity

论文摘要

The reactivity parameters, Q and e, in the Q-e scheme reflect the reactivities of a monomer（or a radical） in free-radical copolymerizations. By applying multiple linear regression（MLR） analysis, the optimal quantitative structure-activity relationship（QSAR） model for the reactivity parameter ln Q was developed based on five descriptors（NAF, NOF, EαLUMO, EβHOMO, and EβLUMO） and 69 monomers with the root mean square（rms） error of 0.61. The optimal MLR model of the parameter e obtained from five descriptors（TOcl, NpN, NSO, EαHOMO and DH） and 68 monomers produced rms error of 0.42. Compared with previous models, the two optimal MLR models in this paper show satisfactory statistical characteristics. The feasibility of combining 2 D descriptors obtained from the monomers and 3 D descriptors calculated from the radical structures（formed from monomers + H·） to predict parameters Q and e has been demonstrated.

论文目录

• 1 INTRODUCTION
• 2 MATERIAL AND METHODS
• 3 RESULTS AND DISCUSSIONS
• 4 CONCLUSION

文章来源

类型: 期刊论文

作者: 禹新良,易翔,杨辉琼

来源: Chinese Journal of Structural Chemistry 2019年11期

年度: 2019

分类: 工程科技Ⅰ辑

专业: 化学

单位: Hunan Provincial Key Laboratory of Environmental Catalysis & Waste Regeneration, College of Chemistry and Chemical Engineering, Hunan Institute of Engineering

基金: supported by the National Natural Science Foundation of China(No.21472040),the Scientific Research Fund of Hunan Education Department(Nos.16A047 and 18A344),the Open Project Program of Hunan Provincial Key Laboratory of Environmental Catalysis & Waste Regeneration(Hunan Institute of Engineering)(2018KF11)

分类号: O621.25

DOI: 10.14102/j.cnki.0254-5861.2011-2337

页码: 1867-1873

总页数: 7

文件大小: 179K

下载量: 13